RUR

[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium

Created:	2010-03-23
Last modified:	2021-03-01

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2 entries where RUR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	79
Chiral Atom Count	0
Bond Count	86
Aromatic Bond Count	10

2D diagram of RUR

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Chemical Component Summary
Name	[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]ruthenium
Synonyms	MESOPORPHYRIN IX CONTAINING RU
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₄ H₃₆ N₄ O₄ Ru
Molecular Weight	665.744
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC1=C(C2=Cc7c(c(c6C=C8N3=C(C=C4C(=C(C5=CC1=N2[Ru]3(N45)n67)CCC(=O)O)C)C(=C8CC)C)C)CC)C
SMILES	CACTVS	3.370	CCC1=C(C)C2=N3\|[Ru]45\|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8CC)CCC(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Ru]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)C)CCC(=O)O)C)C
Canonical SMILES	CACTVS	3.370	CCC1=C(C)C2=N3\|[Ru]45\|N6=C(C=c7n4c(=C2)c(C)c7CCC(O)=O)C(=C(C)C6=Cc8n5c(C=C13)c(C)c8CC)CCC(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Ru@@]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)C)CCC(=O)O)C)C
InChI	InChI	1.02	InChI=1S/C34H38N4O4.Ru/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey	InChI	1.02	UBGGULWHFXPIQZ-RGGAHWMASA-L

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.